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Broken-symmetry orbitals for the quasidiabatic electronic states of polymers

✍ Scribed by Hideharu Nobutoki

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 178 KB
Volume: 74
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)74:6<745::aid-qua14>3.0.co;2-u

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✦ Synopsis

Broken-symmetry orbitals were developed to study the electronic states representing the diabatic behavior of electrons. It is shown that a closed-shell system with symmetry is represented by the singlet spin-projected unrestricted Hartree᎐Fock Ž . Ž . UHF solution in the quasidiabatic state, which gives rise to a spin-density wave SDW . An analysis is further given to clarify origin of occurrence of the SDW. It is found that the occurrence of the SDW is derived from different orbital interactions, which are the exchange repulsion, the exchange mixing, and the polarization mixing. The appearance of the SDW is discussed from this respect in trans-polyacetylene.

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